过渡金属掺杂TaN硬质涂层的力学性能和电子结构的第一性原理研究

doi:10.19976/j.cnki.43-1448/TF.2023018

Abstract
Figure/Table
References
Related Citation (15)

Download: PDF (556 KB) HTML (0 KB)
Export: BibTeX | EndNote (RIS)

Abstract The stability, mechanical properties, and electronic structure of transition metal (TM, TM=Ti, V, Cr, Y, Zr, and Hf) elements doped tantalum nitride (Ta₇TMN₈) were investigated by first-principles calculations. According to the calculation results of structure and stability, all the doped compounds are stable, and Ta₇TiN₈ is energetically more favorable than others. The doping of Y, Zr, and Hf can cause lattice and volume expansion of TaN, while Ti, V, and Cr play an opposite role. The calculated mechanical properties reveal that the addition of Ti and V can significantly improve the shear modulus, elastic modulus, and theoretical hardness of TaN, while doping Cr can only increase the volume modulus but significantly decrease the theoretical hardness. Based on the calculation results of the total and partial density of states of Ta₇TMN₈, the density of states at the Fermi level indicates that all compounds exhibit metallic nature. The contribution of Ti-3d, V-3d, and Cr-3d orbitals at the Fermi level is quite more than other TM atoms, leading to a more metallic character of Ta₇TiN₈, Ta₇VN₈, and Ta₇CrN₈.

Key words： TaN hard coating doping first-principles calculations mechanical property electronic structure

Received: 20 March 2023 Published: 06 July 2023

ZTFLH:

TB31

	Service

	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	DAI Weike
	WANG Jiong

Cite this article:

DAI Weike,WANG Jiong. First-principles study of mechanical properties and electronic structure of transition metal doped TaN hard coating[J]. Materials Science and Engineering of Powder Metallurgy, 2023, 28(3): 203-211.

URL:

http://pmbjb.csu.edu.cn/EN/10.19976/j.cnki.43-1448/TF.2023018 OR http://pmbjb.csu.edu.cn/EN/Y2023/V28/I3/203

[1] ARYASOMAYAJULA A, VALLETI K, ARYASOMAYAJULA S, et al.Pulsed DC magnetron sputtered tantalum nitride hard coatings for tribological applications[J]. Surface and Coatings Technology, 2006, 201(7): 4401-4405.
[2] YANG Y H, CHEN D J, WU F B.Microstructure, hardness, and wear resistance of sputtering TaN coating by controlling RF input power[J]. Surface and Coatings Technology, 2016, 303: 32-40.
[3] JI X, ZHOU X Y, TENG J Y, et al.Mechanical and corrosion properties of TaN coatings by N₂/Ar flow ratio processes[J]. Surface Engineering, 2013, 29(8): 580-583.
[4] ZAMAN A, MELETIS E I.Microstructure and mechanical properties of TaN thin films prepared by reactive magnetron sputtering[J]. Coatings, 2017, 7(12): 209.
[5] RIEKKINEN T, MOLARIUS J, LAURILA T, et al.Reactive sputter deposition and properties of Ta_xN thin films[J]. Microelectronic Engineering, 2002, 64(1): 289-297.
[6] MENDIZABAL L, OEDEGAARD A, KONGSTEIN O E, et al.TaN_x coatings deposited by HPPMS on SS316L bipolar plates for polymer electrolyte membrane fuel cells: correlation between corrosion current, contact resistance and barrier oxide film formation[J]. International Journal of Hydrogen Energy, 2017, 42(5): 3259-3270.
[7] BEJARANO GAITÁN G, ECHAVARRÍA GARCÍA A M, QUIRAMA OSSA A C, et al. Deposition and property characterisation of TaN coatings deposited with different nitrogen contents[J]. Revista EIA, 2016(25): 69-80.
[8] QI J L, WANG L P, ZHANG Y, et al.Amorphous AlN nanolayer thickness dependent toughness, thermal stability and oxidation resistance in TaN/AlN nanomultilayer films[J]. Surface and Coatings Technology, 2021, 405: 126724.
[9] ABADIAS G, DJEMIA P, BELLIARD L.Alloying effects on the structure and elastic properties of hard coatings based on ternary transition metal (M=Ti, Zr or Ta) nitrides[J]. Surface and Coatings Technology, 2014, 257: 129-137.
[10] XU J H, XUE Y P, CAO J, et al.Effect of V content on microstructure, mechanical properties and friction properties of TaVN composite films[J]. Journal of Inorganic Materials, 2013, 28(7): 769-774.
[11] ČEKADA M, PANJAN P, NAVINŠEK B, et al. Characterization of (Cr,Ta)N hard coatings reactively sputtered at low temperature[J]. Vacuum, 1999, 52(4): 461-467.
[12] GAO J, ZHAO Y, GU Z, et al.Improving electrical conductivity and wear resistance of hafnium nitride films via tantalum incorporation[J]. Ceramics International, 2017, 43(11): 8517-8524.
[13] JU H B, XU J H.Microstructure, oxidation resistance, mechanical and tribological properties of Ti-Y-N films by reactive magnetron sputtering[J]. Surface and Coatings Technology, 2015, 283: 311-317.
[14] KONDATI NATARAJAN S, NIES C L, NOLAN M.The role of Ru passivation and doping on the barrier and seed layer properties of Ru-modified TaN for copper interconnects[J]. The Journal of Chemical Physics, 2020, 152(14): 144701.
[15] OU P F, WANG J, SHANG S L, et al.A first-principles study of structure, elasticity and thermal decomposition of Ti₁-_xTM_xN alloys (TM=Y, Zr, Nb, Hf, and Ta)[J]. Surface and Coatings Technology, 2015, 264: 41-48.
[16] FARHADIZADEH A R, AMADEH A A, GHOMI H.The effect of metal transition dopant on electronic and mechanical properties of titanium nitride: First principle method[J]. Computational Materials Science, 2018, 141: 82-90.
[17] KRESSE G, HAFNER J.Ab initio molecular dynamics for open-shell transition metals[J]. Physical Review B, 1993, 48(17): 13115-13118.
[18] KRESSE G, JOUBERT D.From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999, 59(3): 1758-1775.
[19] PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[20] SHANG S L, SAENGDEEJING A, MEI Z G, et al.First-principles calculations of pure elements: equations of state and elastic stiffness constants[J]. Computational Materials Science, 2010, 48(4): 813-826.
[21] ZHU L P, WANG J, DONG C C, et al.Understanding the surface adsorption and oxidation of cubic Cr_0.5Al_0.5N by first-principles calculations[J]. Computational Materials Science, 2021, 196: 110518.
[22] ZHU L P, WANG J, DONG C C, et al.Stability, elastic and electronic properties of Ta₂N by first-principles calculations[J]. Crystals, 2021, 11(4): 445.
[23] WANG F, HOLEC D, ODÉN M, et al. Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers[J]. Acta Materialia, 2017, 127: 124-132.
[24] BORN M, HUANG K, LAX M.Dynamical theory of crystal lattices[J]. American Journal of Physics, 1955, 23(7): 474-474.
[25] HILL R.The elastic behaviour of a crystalline aggregate[J]. Proceedings of the Physical Society. Section A, 1952, 65(5): 349.
[26] CHEN X Q, NIU H Y, LI D Z, et al.Modeling hardness of polycrystalline materials and bulk metallic glasses[J]. Intermetallics, 2011, 19(9): 1275-1281.
[27] HOLEC D, FRIÁK M, NEUGEBAUER J, et al. Trends in the elastic response of binary early transition metal nitrides[J]. Physical Review B, 2012, 85(6): 064101.
[28] HAO Z P, FU W C, FAN Y H, et al.Theoretical calculation and performance analysis of four-element metal nitride coatings based on first principles[J]. Journal of Materials Engineering and Performance, 2022, 31(10): 8084-8093.
[29] CAO Z N, JIN N, YE J W, et al.A first principles investigation on the solid solution behavior of transition metal elements (W, Mo, Ta, Cr) in Ti(C,N)[J]. International Journal of Refractory Metals and Hard Materials, 2021, 99: 105605.
[30] ANDERSON O L, DEMAREST JR H H. Elastic constants of the central force model for cubic structures: polycrystalline aggregates and instabilities[J]. Journal of Geophysical Research, 1971, 76(5): 1349-1369.
[31] RAVINDRAN P, FAST L, KORZHAVYI P A, et al.Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi₂[J]. Journal of Applied Physics, 1998, 84(9): 4891.
[32] YOO M H.On the theory of anomalous yield behavior of Ni₃Al-Effect of elastic anisotropy[J]. Scripta Metallurgica, 1986, 20(6): 915-920.